2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid

C28H34F3N3O3 — CID 118282417

About 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid

2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid (PubChem CID 118282417) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid
• PubChem CID: 118282417
• Molecular Formula: C28H34F3N3O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.26
• IUPAC Name: 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid
• SMILES: CC(C)[C@H]1c2ncc(C(=O)NCC3CCC(CC(=O)O)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H34F3N3O3/c1-17(2)26-25-22(16-34(26)15-20-7-9-23(10-8-20)28(29,30)31)12-21(14-32-25)27(37)33-13-19-5-3-18(4-6-19)11-24(35)36/h7-10,12,14,17-19,26H,3-6,11,13,15-16H2,1-2H3,(H,33,37)(H,35,36)/t18?,19?,26-/m0/s1
• InChIKey: SIFJJHVHNOJLLY-CPHAMLGRSA-N
• XLogP: 5.82
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid (CID 118282417) is 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid is CC(C)[C@H]1c2ncc(C(=O)NCC3CCC(CC(=O)O)CC3)cc2CN1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid?

The InChIKey is SIFJJHVHNOJLLY-CPHAMLGRSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-17(2)26-25-22(16-34(26)15-20-7-9-23(10-8-20)28(29,30)31)12-21(14-32-25)27(37)33-13-19-5-3-18(4-6-19)11-24(35)36/h7-10,12,14,17-19,26H,3-6,11,13,15-16H2,1-2H3,(H,33,37)(H,35,36)/t18?,19?,26-/m0/s1.

What are the key properties of 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid?

2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid has a molecular weight of 517.59 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 118282417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).